logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02838832

 MMsINC code: MMs00723643
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(CCCN1CCCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O3/c18-17(19)14-6-8-15(9-7-14)20-13-5-12-16-10-3-1-2-4-11-16/h6-9H,1-5,10-13H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=69.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -3.28107  SlogP: 3.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356613  Sterimol/B1: 2.77102  Sterimol/B2: 2.93656  Sterimol/B3: 3.83925
  Sterimol/B4: 5.00223  Sterimol/L: 18.1012 
 
 Surface and Volume Properties
  Accessible surface: 538.54  Positive charged surface: 351.69  Negative charged surface: 186.849  Volume: 276.625
  Hydrophobic surface: 448.882  Hydrophilic surface: 89.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00723644
CHEMBRIDGE-ZINC02838832